Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Compound
| ID: | t143 | |
|---|---|---|
| Name: | deprenyl (selegiline) | |
| Description: | ||
| Labels: | ||
| CAS: | 2323-36-6 | |
| InChi Code: | InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.51 |
Llinàs, A.; Glen, R. C.; Goodman, J. M. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?. J. Chem. Inf. Model. 2008, 48, 1289–1303. https://doi.org/https://doi.org/10.1021/ci800058v |
| -2.266 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.084 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.698 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |